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@dependabot dependabot bot commented on behalf of github Nov 7, 2022

Bumps pymatgen from 2022.8.23 to 2022.11.1.

Release notes

Sourced from pymatgen's releases.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.
Changelog

Sourced from pymatgen's changelog.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.
  • @​cnncnnzh Method to plot the atom-resolved phonon band structures.
  • @​jmmshn More Flexible reproduction of VASP's optical code
  • @​Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input.
  • @​JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format.
  • @​rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures.
  • @​jmmshn Merge Waverder and Wavederf
  • @​jmmshn Set the structure_charge while parsing Potcar

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.
  • @​naik-aakash Added new option standard_with_comp_range for generating lobsterin files using vasp
Commits
  • 8bc18da Update docs
  • e59ef11 Update changelog.
  • 486cb57 Add option to just compute m3gnet energy and not m3gnet relax. Much
  • af225f0 Add tqdm to Enum energy calculations to show progress.
  • ece9949 fix all pydocstyle D202 (#2715)
  • c1f1e95 Merge pull request #2708 from materialsproject/single-ci-tests-file
  • f6b3b00 Merge branch 'master' into single-ci-tests-file
  • 5712074 pin h5py==3.6.0 to fix Fatal Python error: Aborted
  • 455c17a Merge pull request #2713 from materialsproject/structure-to
  • c35bce5 test_to_from_file_string() left tmp files lying around when crashing, use mon...
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.8.23 to 2022.11.1.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.8.23...v2022.11.1)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels Nov 7, 2022
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dependabot bot commented on behalf of github Nov 14, 2022

Superseded by #48.

@dependabot dependabot bot closed this Nov 14, 2022
@dependabot dependabot bot deleted the dependabot/pip/emmet-core/pymatgen-2022.11.1 branch November 14, 2022 13:12
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